15011385
  -OEChem-05042407333D

 38 40  0     0  0  0  0  0  0999 V2000
    3.2998   -1.6476   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294    3.0364   -0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -0.9270   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    0.8158    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802   -0.4507    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -1.7251    0.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7970    1.2493    0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2876    1.9613   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -2.9375   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.4120    0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655   -0.4857   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -2.7832    0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8329    2.6164    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501   -0.0971   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    1.9237   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2801    0.6776   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -1.4552   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7805   -0.1835    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -1.7849    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5266   -1.7547   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -3.8557    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019   -2.9991   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.0429    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804   -0.4204    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -2.6988    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.6659    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    3.3281    0.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    0.7612   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -0.6644   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956    3.9973   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2114    2.8270   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.6222   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.0393   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.6568   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3823   -2.1354   -0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -0.0157    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6910   -0.7690    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    0.7760    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15011385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
9
1
5
4
7
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.18
11 0.08
12 0.28
13 -0.3
14 0.27
15 -0.15
16 -0.15
17 0.27
18 0.27
2 0.03
27 0.15
3 -0.81
30 0.27
31 0.15
32 0.15
5 -0.14
6 0.14
7 -0.18
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 cation
5 2 4 7 8 13 rings
6 1 5 6 9 11 12 rings
6 4 5 8 11 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00E50E3900000002

> <PUBCHEM_MMFF94_ENERGY>
39.6101

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18201722877112028486
10967382 1 18410015476468579042
1100329 8 18194963165749971400
11471102 20 18337107964348188773
116883 192 18123186801564524797
11806522 49 18410010997065648046
12553582 1 18411419466986845059
12596599 1 17917167013006555631
13083527 12 18190158145249365114
13140716 1 18122624118083815896
13836976 161 18116713121834233621
14178342 30 18050558548333707016
14251717 144 18337951298266885327
14251757 5 16252522587548738607
14576447 43 18270958072019208047
14787075 74 17630318868910468392
14790565 3 18193291903301873444
15042514 8 17328303545887281354
15375462 189 18343587356458720241
15757776 16 18413107294349259709
16945 1 18335717052248594776
19591789 44 17760939832166463387
20291156 8 18341331094005430071
20645477 70 18262227915693643591
21452121 199 18263625295650203354
21501502 16 18193003621028052976
21634736 98 18338801117602458462
221490 88 18335146431251630283
2255824 54 18267024040816242573
23184049 29 18122627149982443454
2334 1 17833561463253751056
23388829 49 18339645546795688176
23559900 14 18194671571740965456
23598291 2 18202003244260917439
238 59 18120360219405494183
257057 1 18192705640328181664
2748010 2 17832724722009698568
2871803 45 18410293609733925741
3060560 45 18191860339235452965
33824 294 18337390551357328392
46194498 28 17677604427857331317
543358 83 18411137996631908957
8199 65 18409731802400021474
8272917 22 18410864278323742021

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
7.13
3.43
0.83
9.06
0.17
-0.07
3.29
-1.04
-2.36
0.06
0.59
0.13
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
762.871

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$